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Callyaerin D

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7fe2c27d-e208-436d-9327-aceaba979342
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(3S,9S,12S,15S,17E,21S,24S,27S,29R)-9-benzyl-12,15-bis[(2R)-butan-2-yl]-24-ethyl-29-hydroxy-21-(2-methylpropyl)-2,8,11,14,20,23,26-heptaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacont-17-ene-18-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
SMILES (Canonical) CCC1C(=O)NC(C(=O)NC(=CNC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CC(CC3C(=O)N1)O)CC4=CC=CC=C4)C(C)CC)C(C)CC)C(=O)N5CCCC5C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)O)CC(C)C
SMILES (Isomeric) CC[C@H]1C(=O)N[C@H](C(=O)N/C(=C/N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3C[C@@H](C[C@H]3C(=O)N1)O)CC4=CC=CC=C4)[C@H](C)CC)[C@H](C)CC)/C(=O)N5CCC[C@H]5C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)CC(C)C
InChI InChI=1S/C68H106N14O16/c1-13-36(8)52-62(91)78-54(38(10)15-3)64(93)75-46(30-41-23-19-18-20-24-41)65(94)81-28-22-26-49(81)67(96)82-34-42(83)31-50(82)61(90)72-43(17-5)57(86)73-44(29-35(6)7)59(88)76-47(33-70-52)66(95)80-27-21-25-48(80)60(89)77-53(37(9)14-2)63(92)74-45(32-51(69)84)58(87)71-40(12)56(85)79-55(68(97)98)39(11)16-4/h18-20,23-24,33,35-40,42-46,48-50,52-55,70,83H,13-17,21-22,25-32,34H2,1-12H3,(H2,69,84)(H,71,87)(H,72,90)(H,73,86)(H,74,92)(H,75,93)(H,76,88)(H,77,89)(H,78,91)(H,79,85)(H,97,98)/b47-33+/t36-,37+,38-,39+,40+,42-,43+,44+,45+,46+,48+,49+,50+,52+,53+,54+,55+/m1/s1
InChI Key WVCATIWIJSGGJR-JRPSJPDXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C68H106N14O16
Molecular Weight 1375.70 g/mol
Exact Mass 1374.79112335 g/mol
Topological Polar Surface Area (TPSA) 436.00 Ų
XlogP 4.00

Synonyms

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RefChem:122996
(2S)-N-((2S)-1-(((2S,3S)-1-((2-amino-2-oxoethyl)amino)-3-methyl-1-oxopentan-2-yl)amino)-1-oxopropan-2-yl)-2-(((2S,3S)-2-(((2S)-1-((3S,9S,12S,15S,17R,21S,23Z,27S,30S)-9-benzyl-12,21-bis((2S)-butan-2-yl)-17-hydroxy-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-1,7,10,13,19,22,25,28-octazatetracyclo(28.3.0.03,7.015,19)tritriacont-23-ene-24-carbonyl)pyrrolidine-2-carbonyl)amino)-3-methylpentanoyl)amino)butanediamide
(2S)-N-((2S)-1-(((2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl)amino)-1-oxopropan-2-yl)-2-(((2S,3S)-2-(((2S)-1-((3S,5R,9S,15S,18S,21S,23Z,27S,30S)-15-benzyl-18,21-bis((2S)-butan-2-yl)-5-hydroxy-27-(2-methylpropyl)-2,8,14,17,20,26,29-heptaoxo-1,7,13,16,19,22,25,28-octazatetracyclo(28.3.0.03,7.09,13)tritriacont-23-ene-24-carbonyl)pyrrolidine-2-carbonyl)amino)-3-methylpentanoyl)amino)butanediamide
(2S)-N-[(2S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-1-[(3S,9S,12S,15S,17R,21S,23Z,27S,30S)-9-benzyl-12,21-bis[(2S)-butan-2-yl]-17-hydroxy-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanediamide
(2S)-N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-1-[(3S,5R,9S,15S,18S,21S,23Z,27S,30S)-15-benzyl-18,21-bis[(2S)-butan-2-yl]-5-hydroxy-27-(2-methylpropyl)-2,8,14,17,20,26,29-heptaoxo-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanediamide
(2S,3S)-2-(((2S)-2-(((2S)-4-amino-2-(((2S,3S)-2-(((2S)-1-((3S,9S,12S,15S,17E,21S,24S,27S,29R)-9-benzyl-12,15-bis((2R)-butan-2-yl)-24-ethyl-29-hydroxy-21-(2-methylpropyl)-2,8,11,14,20,23,26-heptaoxo-1,7,10,13,16,19,22,25-octazatricyclo(25.3.0.03,7)triacont-17-ene-18-carbonyl)pyrrolidine-2-carbonyl)amino)-3-methylpentanoyl)amino)-4-oxobutanoyl)amino)propanoyl)amino)-3-methylpentanoic acid
(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(3S,9S,12S,15S,17E,21S,24S,27S,29R)-9-benzyl-12,15-bis[(2R)-butan-2-yl]-24-ethyl-29-hydroxy-21-(2-methylpropyl)-2,8,11,14,20,23,26-heptaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacont-17-ene-18-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CHEMBL1253751

2D Structure

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2D Structure of Callyaerin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.95% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.57% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.38% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.72% 97.64%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.74% 96.31%
CHEMBL4801 P29466 Caspase-1 97.32% 96.85%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 97.08% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.74% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 96.14% 97.14%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.71% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.42% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 95.39% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.14% 94.66%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 94.90% 96.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.64% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.54% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.15% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 92.96% 89.63%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 92.93% 88.42%
CHEMBL226 P30542 Adenosine A1 receptor 92.86% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.85% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.75% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.52% 94.45%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.25% 97.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.98% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.87% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.39% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.35% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.12% 90.71%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.23% 98.24%
CHEMBL340 P08684 Cytochrome P450 3A4 88.81% 91.19%
CHEMBL3837 P07711 Cathepsin L 88.78% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.87% 100.00%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 87.46% 97.43%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.66% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.04% 90.93%
CHEMBL4071 P08311 Cathepsin G 84.99% 94.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.04% 88.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.82% 99.17%
CHEMBL5028 O14672 ADAM10 81.35% 97.50%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 80.54% 98.94%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 52949726
LOTUS LTS0162276
wikiData Q105313454